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TitleLead Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series for the Treatment of Malaria.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 4929-4956, Year 2020
Publish dateFeb 13, 2020 (structure data deposition date)
AuthorsKokkonda, S. / Deng, X. / White, K.L. / El Mazouni, F. / White, J. / Shackleford, D.M. / Katneni, K. / Chiu, F.C.K. / Barker, H. / McLaren, J. ...Kokkonda, S. / Deng, X. / White, K.L. / El Mazouni, F. / White, J. / Shackleford, D.M. / Katneni, K. / Chiu, F.C.K. / Barker, H. / McLaren, J. / Crighton, E. / Chen, G. / Angulo-Barturen, I. / Jimenez-Diaz, M.B. / Ferrer, S. / Huertas-Valentin, L. / Martinez-Martinez, M.S. / Lafuente-Monasterio, M.J. / Chittimalla, R. / Shahi, S.P. / Wittlin, S. / Waterson, D. / Burrows, J.N. / Matthews, D. / Tomchick, D. / Rathod, P.K. / Palmer, M.J. / Charman, S.A. / Phillips, M.A.
External linksJ. Med. Chem. / PubMed:32248693
MethodsX-ray diffraction
Resolution1.78 - 2.25 Å
Structure data

PDB-6vtn:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM557
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-6vty:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM483
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

Chemicals

ChemComp-RL7:
N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-ORO:
OROTIC ACID

ChemComp-HOH:
WATER

ChemComp-RLA:
ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate

Source
  • plasmodium falciparum (isolate 3d7) (eukaryote)
KeywordsOXIDOREDUCTASE / mitochondria / alpha-beta barrel

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